2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride

C17H27Cl2N3OS — CID 119869806

IUPAC2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)Nc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C17H25N3OS.2ClH/c21-17(12-15-5-2-6-18-15)19-16-4-1-3-14(11-16)13-20-7-9-22-10-8-20;;/h1,3-4,11,15,18H,2,5-10,12-13H2,(H,19,21);2*1H
InChIKeyKGLUWAPDAIIXJR-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.16
Rot. Bonds5

About 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride

2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride (PubChem CID 119869806) has the molecular formula C17H27Cl2N3OS and a molecular weight of 392.40 g/mol. Its IUPAC name is 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride
PubChem CID119869806
Molecular FormulaC17H27Cl2N3OS
Molecular Weight392.40 g/mol
Exact Mass391.13
IUPAC Name2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)Nc1cccc(CN2CCSCC2)c1
InChIInChI=1S/C17H25N3OS.2ClH/c21-17(12-15-5-2-6-18-15)19-16-4-1-3-14(11-16)13-20-7-9-22-10-8-20;;/h1,3-4,11,15,18H,2,5-10,12-13H2,(H,19,21);2*1H
InChIKeyKGLUWAPDAIIXJR-UHFFFAOYSA-N
XLogP3.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyrrolidin-2-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 61366397
N-[2-methyl-5-(thiomorpholin-4-ylmethyl)phenyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119869974
2-pyrrolidin-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 61365999
2-pyrrolidin-2-yl-N-[3-(3,3,3-trifluoropropyl)phenyl]acetamide;hydrochloride
CID 119819406
N-(3-methylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670441
N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-pyrrolidin-2-ylacetamide
CID 119784568
2-(4-aminophenyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119869757
2-pyrrolidin-2-yl-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 61365428
N-[3-(tert-butylsulfonylmethyl)phenyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119784319
N-(3-fluorophenyl)-2-pyrrolidin-2-ylacetamide
CID 61371784
N-[3-(carbamoylamino)phenyl]-2-pyrrolidin-2-ylacetamide
CID 61364636
3-piperidin-4-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 119869797

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride?
The IUPAC name of 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride (CID 119869806) is 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride?
The canonical SMILES for 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride is Cl.Cl.O=C(CC1CCCN1)Nc1cccc(CN2CCSCC2)c1.
What is the InChIKey of 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride?
The InChIKey is KGLUWAPDAIIXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS.2ClH/c21-17(12-15-5-2-6-18-15)19-16-4-1-3-14(11-16)13-20-7-9-22-10-8-20;;/h1,3-4,11,15,18H,2,5-10,12-13H2,(H,19,21);2*1H.
What are the key properties of 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride?
2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride has a molecular weight of 392.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-yl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 119869806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).